3V1C

Crystal structure of de novo designed MID1-zinc

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2011-04-26
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9180
Spacegroup name	P 21 21 21
Unit cell lengths	25.312, 29.800, 105.412
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.292 - 1.129
R-factor	0.1483
Rwork	0.147
R-free	0.17630
Structure solution method	Phaser
Starting model (for MR)	1yzm
RMSD bond length	0.013
RMSD bond angle	1.241
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.7.3_927))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.292	1.140
High resolution limit [Å]	1.129	1.130
Rmerge	0.089	0.490
Number of reflections	30296
<I/σ(I)>	31.4	2
Completeness [%]	97.8	88.8
Redundancy	7.3	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	1-2 microliter2 protein (20 mg/ml, 100 mM ammonium acetate buffer) mixed with 1 microliter crystallization buffer (0.1 M sodium citrate, pH 5.5, 1.25 M ammonium sulfate, 0.08 M K/Na tartrate), VAPOR DIFFUSION, HANGING DROP, temperature 293K